Hi, do anyone know how to solvate a sngle proton in G03?
- From: sunnylele <sjsongjing [a] gmail.com>
- Subject: Hi, do anyone know how to solvate a sngle proton in
G03?
- Date: Thu, 21 Apr 2005 15:17:48 -0500
Hi, everyone,
my input:
#p... scrf(iefpcm,H2O)...
1 1
H .0 .0 .0
radii=bondi
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But it doesn't work
err message:
United Atom Topological Model (UAO parameters set).
UA0: Hydrogen 1 is unbound. Keep it explicit at all point on the
UA0: potential energy surface to get meaningful results.
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Is such a calculation possible?
In fact, I want to find the free energy of H(+) in water, is it assumed as 0?
Thanks
Jing Song